GENERAL INFO

Title: 000216281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -632.514004465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7115 5.0834 -0.8086 5.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2277 -80.3009 -85.0317 2.1368 -1.6226 -0.4462

JOB |

Energies

Energy Value Units
SCF Done: -632.514003859 Eh
Zero-point correction 0.238406 Eh
Thermal correction to Energy 0.253173 Eh
Thermal correction to Enthalpy 0.254117 Eh
Thermal correction to Gibbs Free Energy 0.196444 Eh
Sum of electronic and zero-point Energies -632.275598 Eh
Sum of electronic and thermal Energies -632.260831 Eh
Sum of electronic and thermal Enthalpies -632.259887 Eh
Sum of electronic and thermal Free Energies -632.317560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8204 -4.8896 1.4087 5.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0261 -80.9401 -85.2451 -2.3072 1.2776 -0.4025

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